Information card for entry 4115229

Structure parameters

• Formula: C43 H65 F6 N8 O14 S2 Yb
• Calculated formula: C43 H65 F6 N8 O14 S2 Yb
• SMILES: [Yb]1234567([N]8(CC[N]1(CC[N]2(CC[NH]3CC8)CC(N[C@H](C)c1ccccc1)=[O]6)CC(N[C@H](C)c1ccccc1)=[O]5)CC(N[C@H](C)c1ccccc1)=[O]4)[NH2]CC(=O)O7.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.OC.O.O
• Title of publication: Structural, Luminescence, and NMR Studies of the Reversible Binding of Acetate, Lactate, Citrate, and Selected Amino Acids to Chiral Diaqua Ytterbium, Gadolinium, and Europium Complexes
• Authors of publication: Rachel S. Dickins; Silvio Aime; Andrei S. Batsanov; Andrew Beeby; Mauro Botta; James I. Bruce; Judith A. K. Howard; Christine S. Love; David Parker; Robert D. Peacock; Horst Puschmann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 12697 - 12705
• a: 11.392 ± 0.002 Å
• b: 11.591 ± 0.002 Å
• c: 12.421 ± 0.002 Å
• α: 64.3 ± 0.01°
• β: 78.19 ± 0.01°
• γ: 63.07 ± 0.01°
• Cell volume: 1317.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No